[
  {
    "molid": "mol7000",
    "smiles": "Nc1ncncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncncc1Br",
        "std_free_energy": -6.933962821960449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncncc1Br",
        "std_free_energy": 0.25750458240509033,
        "relative_population": 0.21616105557663315
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cncc1Br",
        "std_free_energy": -0.35566991567611694,
        "relative_population": 0.39909450983380795
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc[nH+]cc1Br",
        "std_free_energy": -0.31905096769332886,
        "relative_population": 0.38474443458955887
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.97000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]